GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-6cn01-rxt/3m-cyjohnphos-6cn01-rxt-orcasp 3m_cyjohnphos_6cn01_rxt |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5526 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C35H41BNO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O8 | 2.125774 |
| Pd1 | O4 | 2.175380 |
| Pd1 | O2 | 1.993867 |
| Pd1 | P27 | 2.234637 |
| O2 | H3 | 0.979062 |
| O4 | B7 | 1.549272 |
| O4 | H6 | 0.978863 |
| O5 | B7 | 1.429671 |
| O5 | H25 | 0.971179 |
| B7 | O8 | 1.548907 |
| B7 | C9 | 1.614449 |
| O8 | H26 | 0.983258 |
| C9 | C10 | 1.394262 |
| C9 | C11 | 1.430819 |
| C10 | C14 | 1.423567 |
| C10 | H21 | 1.101784 |
| C11 | C12 | 1.386428 |
| C11 | H19 | 1.102642 |
| C12 | C13 | 1.426994 |
| C12 | H20 | 1.101619 |
| C13 | C18 | 1.420100 |
| C13 | C14 | 1.443488 |
| C14 | C15 | 1.427420 |
| C15 | H23 | 1.101171 |
| C15 | C16 | 1.382726 |
| C16 | H24 | 1.099153 |
| C16 | C17 | 1.433290 |
| C17 | C83 | 1.433482 |
| C17 | C18 | 1.398558 |
| C18 | H22 | 1.100209 |
| P27 | C28 | 1.852513 |
| P27 | C66 | 1.864941 |
| P27 | C49 | 1.867229 |
| C28 | C37 | 1.425207 |
| C28 | C29 | 1.414992 |
| C29 | H36 | 1.099028 |
| C29 | C30 | 1.399756 |
| C30 | C32 | 1.401958 |
| C30 | H31 | 1.100223 |
| C32 | C34 | 1.398664 |
| C32 | H33 | 1.100405 |
| C34 | H35 | 1.100456 |
| C34 | C37 | 1.414950 |
| C37 | C38 | 1.490794 |
| C38 | C39 | 1.415338 |
| C38 | C47 | 1.411132 |
| C39 | H40 | 1.101237 |
| C39 | C41 | 1.404262 |
| C41 | H42 | 1.099728 |
| C41 | C43 | 1.405672 |
| C43 | C45 | 1.402804 |
| C43 | H44 | 1.100503 |
| C45 | H46 | 1.100323 |
| C45 | C47 | 1.405288 |
| C47 | H48 | 1.097334 |
| C49 | H62 | 1.113785 |
| C49 | C50 | 1.539876 |
| C49 | C63 | 1.542089 |
| C50 | C51 | 1.534793 |
| C50 | H61 | 1.110542 |
| C50 | H60 | 1.109715 |
| C51 | H53 | 1.114253 |
| C51 | C54 | 1.532552 |
| C51 | H52 | 1.110121 |
| C54 | H55 | 1.110036 |
| C54 | H56 | 1.110745 |
| C54 | C57 | 1.532801 |
| C57 | H58 | 1.113923 |
| C57 | H59 | 1.110060 |
| C57 | C63 | 1.534770 |
| C63 | H64 | 1.112391 |
| C63 | H65 | 1.110209 |
| C66 | C80 | 1.537484 |
| C66 | H79 | 1.113132 |
| C66 | C67 | 1.539416 |
| C67 | H78 | 1.113669 |
| C67 | C68 | 1.535069 |
| C67 | H77 | 1.107011 |
| C68 | H69 | 1.110173 |
| C68 | C71 | 1.532607 |
| C68 | H70 | 1.112406 |
| C71 | H73 | 1.113701 |
| C71 | H72 | 1.110145 |
| C71 | C74 | 1.532914 |
| C74 | C80 | 1.537021 |
| C74 | H76 | 1.110275 |
| C74 | H75 | 1.112843 |
| C80 | H82 | 1.109415 |
| C80 | H81 | 1.111856 |
| C83 | N84 | 1.174753 |
Solvation input
| CPCM Dielectric | -0.02022028Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| B | 1.9200 |
| C | 1.8500 |
| P | 2.1200 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2202.43377658 | Eh |
| Nuclear Repulsion | 6051.66276566 | Eh |
| Electronic Energy | -8254.09654224 | Eh |
| One Electron Energy | -15114.28874906 | Eh |
| Two Electron Energy | 6860.19220682 | Eh |
| Potential Energy | -4317.77343407 | Eh |
| Kinetic Energy | 2115.33965749 | Eh |
| Virial Ratio | 2.04117264 | |
| MP2 Energy | -2205.95423992 | Eh |
| Dispersion correction | -0.082736592 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.49612 | 15.80569 | 4.30957 |
| y | -68.80375 | 69.45716 | 0.65341 |
| z | 82.67091 | -82.02226 | 0.64865 |
| μ [Debye] | 11.20125 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2202.43377658 | Eh |
| CPCM Dielectric | -0.02022028 | Eh |
| Nuclear Repulsion | 6051.66276566 | Eh |
| MP2 Energy | -2205.95423992 | Eh |
| Dispersion correction | -0.082736592 | Eh |
Report data
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